Project name: 628

Chain sequence(s)	A: TTYRIGEVSELTGISVATLRSYEASGLITPARSGRTRLFSQDEVDFLIYLKNHPVGSLAPDQPQTVTVEGMAIVKALFAA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/672b339f8bdb2f8/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -2.7582
• Maximal score value: 1.6557
• Average score: -0.532
• Total score value: -42.5636

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	T	A	-0.2412
2	T	A	-0.6121
3	Y	A	-0.7814
4	R	A	-2.0607
5	I	A	-1.1129
6	G	A	-1.0171
7	E	A	-1.2662
8	V	A	0.0000
9	S	A	-0.7899
10	E	A	-1.3920
11	L	A	0.3295
12	T	A	0.0000
13	G	A	-0.7274
14	I	A	-0.2824
15	S	A	-0.3737
16	V	A	-0.0804
17	A	A	-0.2466
18	T	A	-0.3590
19	L	A	0.0000
20	R	A	-1.7482
21	S	A	-0.8657
22	Y	A	-0.3295
23	E	A	-0.8590
24	A	A	-0.6495
25	S	A	-0.4900
26	G	A	-0.4685
27	L	A	0.3471
28	I	A	0.0000
29	T	A	-0.3037
30	P	A	0.0000
31	A	A	-1.1612
32	R	A	-2.7582
33	S	A	-1.8775
34	G	A	-2.0695
35	R	A	-2.6683
36	T	A	-2.1782
37	R	A	-2.2303
38	L	A	-1.3830
39	F	A	0.0000
40	S	A	-0.8065
41	Q	A	-1.0417
42	D	A	-1.0961
43	E	A	-0.4603
44	V	A	0.0000
45	D	A	-0.6291
46	F	A	-0.3232
47	L	A	0.0000
48	I	A	-0.2127
49	Y	A	-0.8529
50	L	A	-0.5933
51	K	A	-1.9507
52	N	A	-1.8988
53	H	A	-1.0586
54	P	A	-0.6520
55	V	A	0.8505
56	G	A	0.2482
57	S	A	0.2683
58	L	A	0.2330
59	A	A	-0.5938
60	P	A	-1.2212
61	D	A	-2.3851
62	Q	A	-1.9881
63	P	A	-1.1722
64	Q	A	-0.8954
65	T	A	0.5152
66	V	A	1.5827
67	T	A	1.0591
68	V	A	1.5120
69	E	A	-0.5352
70	G	A	0.0000
71	M	A	0.7383
72	A	A	0.2148
73	I	A	-0.0047
74	V	A	0.2166
75	K	A	-0.7267
76	A	A	0.1585
77	L	A	0.7459
78	F	A	1.6557
79	A	A	0.7636
80	A	A	0.4790

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3527	3.9142
4.5	-0.4048	3.9171
5.0	-0.4693	3.9258
5.5	-0.5364	3.9507
6.0	-0.5922	4.0106
6.5	-0.6242	4.1202
7.0	-0.6304	4.2704
7.5	-0.6197	4.4412
8.0	-0.601	4.6197
8.5	-0.5768	4.8005
9.0	-0.5453	4.9806